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1228-87-1 | 1-Phenanthrenecarboxylic acid, 10-nitro-, methyl ester
CAS No: 1228-87-1 Catalog No: AG000JIC MDL No:
Product Description
Catalog Number:
AG000JIC
Chemical Name:
1-Phenanthrenecarboxylic acid, 10-nitro-, methyl ester
CAS Number:
1228-87-1
Molecular Formula:
C16H11NO4
Molecular Weight:
281.2628
IUPAC Name:
methyl 10-nitrophenanthrene-1-carboxylate
InChI:
InChI=1S/C16H11NO4/c1-21-16(18)13-8-4-7-12-11-6-3-2-5-10(11)9-14(15(12)13)17(19)20/h2-9H,1H3
InChI Key:
OCBJTPWQFZBWKQ-UHFFFAOYSA-N
SMILES:
COC(=O)c1cccc2c1c(cc1c2cccc1)[N+](=O)[O-]
NSC Number:
89835
Properties
Complexity:
419
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
281.069g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
281.267g/mol
Monoisotopic Mass:
281.069g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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